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CAS 13114-90-4 (2-Bromophenyl)urea molecular structure lightbox
CAS RN: 13114-90-4

(2-Bromophenyl)urea

  • Product code: SSC-037863
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 25g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 13114-90-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ＞97% 0 Out of Stock Hong Kong Inquiry

13114-90-4 / (2-bromophenyl)urea

Standard CAS: 13114-90-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13114-90-4
Multi CAS
No
Molecular Formula
C7H7BrN2O
Molecular Weight
215.050000
Exact Mass
213.974180
SMILES
C1=CC=C(C(=C1)NC(=O)N)Br
InChI
InChI=1S/C7H7BrN2O/c8-5-3-1-2-4-6(5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey
QXEDXIJDCOADGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
2
Molar refractivity
47.35
TPSA
55.12

LogP / Solubility

WLOGP
1.94
MLOGP
1.71
XLogP3
0.8
Consensus LogP
1.48
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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